MMsINC Database Search


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MMsINC code: MMs02609841

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O=C(n1nc(c(c1)-c1ncncc1)-c1ccncc1)NCC

InChI:

InChI=1/C15H14N6O/c1-2-18-15(22)21-9-12(13-5-8-17-10-19-13)14(20-21)11-3-6-16-7-4-11/h3-10H,2H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3884 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -2.70575	SlogP: 1.9797	Reactive groups: 0

Topological Properties
Globularity: 0.0288177	Sterimol/B1: 2.80858	Sterimol/B2: 2.92145	Sterimol/B3: 5.63031
Sterimol/B4: 6.41621	Sterimol/L: 15.2314

Surface and Volume Properties
Accessible surface: 530.699	Positive charged surface: 374.128	Negative charged surface: 156.571	Volume: 275.875
Hydrophobic surface: 356.4	Hydrophilic surface: 174.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.