MMsINC Database Search


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MMsINC code: MMs01180105

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N(Cc1cccnc1)c1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C17H16N4O/c1-20-13-19-11-16(20)17(22)21(15-7-3-2-4-8-15)12-14-6-5-9-18-10-14/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.408 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.40979	SlogP: 3.2877	Reactive groups: 0

Topological Properties
Globularity: 0.236376	Sterimol/B1: 2.17894	Sterimol/B2: 2.23196	Sterimol/B3: 5.6916
Sterimol/B4: 8.62584	Sterimol/L: 13.3236

Surface and Volume Properties
Accessible surface: 503.457	Positive charged surface: 334.292	Negative charged surface: 169.165	Volume: 285.125
Hydrophobic surface: 439.251	Hydrophilic surface: 64.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.