MMsINC Database Search


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MMsINC code: MMs01582571

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/Nc1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C18H17N5O/c1-11(2)23-15-10-6-3-7-12(15)16(17(23)24)21-22-18-19-13-8-4-5-9-14(13)20-18/h3-11H,1-2H3,(H2,19,20,22)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7131 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.22651	SlogP: 3.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0246663	Sterimol/B1: 2.20862	Sterimol/B2: 2.37482	Sterimol/B3: 4.87371
Sterimol/B4: 8.56843	Sterimol/L: 16.3121

Surface and Volume Properties
Accessible surface: 585.706	Positive charged surface: 350.547	Negative charged surface: 235.159	Volume: 306.125
Hydrophobic surface: 432.57	Hydrophilic surface: 153.136

Pharmacophoric Properties
Hydrogen bond donors: 3	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.