MMsINC Database Search


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MMsINC code: MMs00103161

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H14N4O2/c1-20-15-14(16(22)19-17(20)23)21(10-18-15)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1462 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.4401	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.122519	Sterimol/B1: 2.53539	Sterimol/B2: 3.06696	Sterimol/B3: 5.11121
Sterimol/B4: 6.72541	Sterimol/L: 13.8145

Surface and Volume Properties
Accessible surface: 500.005	Positive charged surface: 317.123	Negative charged surface: 173.044	Volume: 278.125
Hydrophobic surface: 359.976	Hydrophilic surface: 140.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.