MMsINC Database Search


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MMsINC code: MMs00500969

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2N

InChI:

InChI=1/C14H13N3O/c1-18-11-5-2-4-10(8-11)13-9-17-7-3-6-12(15)14(17)16-13/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.248 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.81819	SlogP: 2.3426	Reactive groups: 0

Topological Properties
Globularity: 0.00399386	Sterimol/B1: 2.34582	Sterimol/B2: 2.40236	Sterimol/B3: 3.16406
Sterimol/B4: 5.77633	Sterimol/L: 14.7674

Surface and Volume Properties
Accessible surface: 469.723	Positive charged surface: 305.399	Negative charged surface: 164.324	Volume: 233.125
Hydrophobic surface: 376.133	Hydrophilic surface: 93.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.