MMsINC Database Search


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MMsINC code: MMs02443624

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1cc(ccc1)C)\C=C/c1ccc(cc1)-c1c(nc(nc1N)N)C

InChI:

InChI=1/C21H21N5O/c1-13-4-3-5-17(12-13)25-18(27)11-8-15-6-9-16(10-7-15)19-14(2)24-21(23)26-20(19)22/h3-12H,1-2H3,(H,25,27)(H4,22,23,24,26)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.528 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -6.332	SlogP: 3.57674	Reactive groups: 0

Topological Properties
Globularity: 0.115713	Sterimol/B1: 2.68415	Sterimol/B2: 3.30917	Sterimol/B3: 5.55739
Sterimol/B4: 8.57601	Sterimol/L: 16.8607

Surface and Volume Properties
Accessible surface: 638.076	Positive charged surface: 421.766	Negative charged surface: 215.381	Volume: 351.75
Hydrophobic surface: 447.391	Hydrophilic surface: 190.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.