MMsINC Database Search


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MMsINC code: MMs00613456

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(N\N=C\c1[nH]ccc1)Cc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C17H18N4O/c1-11-5-6-16-15(8-11)14(12(2)20-16)9-17(22)21-19-10-13-4-3-7-18-13/h3-8,10,18,20H,9H2,1-2H3,(H,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3462 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.27297	SlogP: 2.80561	Reactive groups: 0

Topological Properties
Globularity: 0.0790385	Sterimol/B1: 2.09629	Sterimol/B2: 3.14897	Sterimol/B3: 4.62605
Sterimol/B4: 9.34517	Sterimol/L: 16.9766

Surface and Volume Properties
Accessible surface: 583.44	Positive charged surface: 354.121	Negative charged surface: 225.38	Volume: 293.125
Hydrophobic surface: 423.912	Hydrophilic surface: 159.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.