MMsINC Database Search


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MMsINC code: MMs02392475

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C1N(N=C(C1C1=NCCC1)c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C17H16N4O/c22-17-15(13-8-4-10-18-13)16(14-9-5-11-19-14)20-21(17)12-6-2-1-3-7-12/h1-3,5-7,9,11,15,19H,4,8,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5066 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.94703	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0795982	Sterimol/B1: 3.58612	Sterimol/B2: 3.96244	Sterimol/B3: 5.70184
Sterimol/B4: 5.93399	Sterimol/L: 14.4799

Surface and Volume Properties
Accessible surface: 532.396	Positive charged surface: 322.741	Negative charged surface: 209.656	Volume: 280.875
Hydrophobic surface: 447.728	Hydrophilic surface: 84.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.