MMsINC Database Search


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MMsINC code: MMs02667727

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C(N\N=C\c1ncccc1)CCc1c(n[nH]c1C)C

InChI:

InChI=1/C14H17N5O/c1-10-13(11(2)18-17-10)6-7-14(20)19-16-9-12-5-3-4-8-15-12/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)(H,19,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5074 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -1.43914	SlogP: 1.50441	Reactive groups: 0

Topological Properties
Globularity: 0.0533095	Sterimol/B1: 2.12151	Sterimol/B2: 3.90165	Sterimol/B3: 3.92436
Sterimol/B4: 7.21057	Sterimol/L: 17.5094

Surface and Volume Properties
Accessible surface: 546.266	Positive charged surface: 363.184	Negative charged surface: 183.082	Volume: 268.375
Hydrophobic surface: 377.652	Hydrophilic surface: 168.614

Pharmacophoric Properties
Hydrogen bond donors: 3	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.