MMsINC Database Search


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MMsINC code: MMs02101423

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(NC)c1cnc(nc1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N4O/c1-12-3-5-14(6-4-12)17-21-11-15(18(23)19-2)16(22-17)13-7-9-20-10-8-13/h3-11H,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2684 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.73049	SlogP: 2.87362	Reactive groups: 0

Topological Properties
Globularity: 0.0280019	Sterimol/B1: 3.05201	Sterimol/B2: 3.20683	Sterimol/B3: 5.22463
Sterimol/B4: 5.907	Sterimol/L: 15.7492

Surface and Volume Properties
Accessible surface: 554.227	Positive charged surface: 400.259	Negative charged surface: 145.995	Volume: 298.375
Hydrophobic surface: 483.77	Hydrophilic surface: 70.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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.