MMsINC Database Search


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MMsINC code: MMs01008979

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccc(Nc2nc(ccn2)-c2cc(N)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8687 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.67624	SlogP: 3.478	Reactive groups: 0

Topological Properties
Globularity: 0.0129766	Sterimol/B1: 2.55231	Sterimol/B2: 3.20173	Sterimol/B3: 4.19973
Sterimol/B4: 5.30588	Sterimol/L: 18.6182

Surface and Volume Properties
Accessible surface: 551.872	Positive charged surface: 376.117	Negative charged surface: 170.078	Volume: 283.625
Hydrophobic surface: 429.322	Hydrophilic surface: 122.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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.