MMsINC Database Search


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MMsINC code: MMs01181887

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N(Cc1ccccc1)Cc1[nH]ccn1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4455 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.13872	SlogP: 3.1801	Reactive groups: 0

Topological Properties
Globularity: 0.155141	Sterimol/B1: 3.70794	Sterimol/B2: 4.20197	Sterimol/B3: 4.23361
Sterimol/B4: 6.69241	Sterimol/L: 13.3718

Surface and Volume Properties
Accessible surface: 520.561	Positive charged surface: 345.209	Negative charged surface: 175.353	Volume: 289
Hydrophobic surface: 425.091	Hydrophilic surface: 95.47

Pharmacophoric Properties
Hydrogen bond donors: 2	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.