MMsINC Database Search


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MMsINC code: MMs02195538

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O1c2c(OC1)cccc2-c1nc2c(n1C)ccnc2

InChI:

InChI=1/C14H11N3O2/c1-17-11-5-6-15-7-10(11)16-14(17)9-3-2-4-12-13(9)19-8-18-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5035 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.08121	SlogP: 2.7232	Reactive groups: 0

Topological Properties
Globularity: 0.0573946	Sterimol/B1: 2.17385	Sterimol/B2: 2.21508	Sterimol/B3: 3.65368
Sterimol/B4: 6.77506	Sterimol/L: 13.6743

Surface and Volume Properties
Accessible surface: 457.337	Positive charged surface: 333.885	Negative charged surface: 123.452	Volume: 231.875
Hydrophobic surface: 371.407	Hydrophilic surface: 85.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.