MMsINC Database Search


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MMsINC code: MMs02642721

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(CC)c1cc(ccc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C18H17N5O2/c1-2-25-15-7-3-6-14(9-15)16-10-17(22-21-16)18(24)23-20-12-13-5-4-8-19-11-13/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5525 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.64174	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.00219897	Sterimol/B1: 2.11415	Sterimol/B2: 2.39001	Sterimol/B3: 2.43781
Sterimol/B4: 6.52958	Sterimol/L: 22.9429

Surface and Volume Properties
Accessible surface: 634.381	Positive charged surface: 411.015	Negative charged surface: 223.366	Volume: 318.75
Hydrophobic surface: 443.08	Hydrophilic surface: 191.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.