MMsINC Database Search


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MMsINC code: MMs02700226

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CN(Cc4cccnc4)C3=O)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9774 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -2.9847	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0685232	Sterimol/B1: 3.6514	Sterimol/B2: 3.80832	Sterimol/B3: 4.18608
Sterimol/B4: 4.45577	Sterimol/L: 17.0688

Surface and Volume Properties
Accessible surface: 533.686	Positive charged surface: 369.598	Negative charged surface: 158.11	Volume: 284.125
Hydrophobic surface: 406.239	Hydrophilic surface: 127.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.