MMsINC Database Search


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MMsINC code: MMs03239151

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C19H21N5O/c1-13(2)15-8-6-14(7-9-15)12-20-23-19(25)17-11-16(21-22-17)18-5-4-10-24(18)3/h4-13H,1-3H3,(H,21,22)(H,23,25)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6052 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.33268	SlogP: 3.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0127046	Sterimol/B1: 2.34916	Sterimol/B2: 3.47566	Sterimol/B3: 4.89558
Sterimol/B4: 5.55382	Sterimol/L: 21.3427

Surface and Volume Properties
Accessible surface: 651.086	Positive charged surface: 401.506	Negative charged surface: 249.58	Volume: 334.125
Hydrophobic surface: 439.392	Hydrophilic surface: 211.694

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.