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MMsINC code: MMs03203679

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C1=NNC(=O)CC1C

InChI:

InChI=1/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3887 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.92691	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0191837	Sterimol/B1: 2.02067	Sterimol/B2: 3.62884	Sterimol/B3: 4.71899
Sterimol/B4: 5.36653	Sterimol/L: 18.6691

Surface and Volume Properties
Accessible surface: 559.786	Positive charged surface: 327.219	Negative charged surface: 232.567	Volume: 298.25
Hydrophobic surface: 358.541	Hydrophilic surface: 201.245

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.