MMsINC Database Search


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MMsINC code: MMs03469557

Type: Neutral
Formula: C₁₁H₁₀N₄O₂

SMILES:

Oc1cc(O)ccc1C1N=CNc2nc[nH]c12

InChI:

InChI=1/C11H10N4O2/c16-6-1-2-7(8(17)3-6)9-10-11(14-4-12-9)15-5-13-10/h1-5,9,16-17H,(H,12,14)(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8425 kcal/mol

Physical Properties
Molecular Weight: 230.227 g/mol	logS: -1.81282	SlogP: 1.4596	Reactive groups: 0

Topological Properties
Globularity: 0.176638	Sterimol/B1: 2.58158	Sterimol/B2: 3.11869	Sterimol/B3: 4.6512
Sterimol/B4: 5.91954	Sterimol/L: 11.8631

Surface and Volume Properties
Accessible surface: 414.773	Positive charged surface: 296.28	Negative charged surface: 118.494	Volume: 202.375
Hydrophobic surface: 208.796	Hydrophilic surface: 205.977

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.