MMsINC Database Search


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MMsINC code: MMs01071479

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1N(C(=O)c2cccnc12)c1ccccc1

InChI:

InChI=1/C21H18N4O3/c1-28-18-12-6-5-11-17(18)23-19(26)14-24-20-16(10-7-13-22-20)21(27)25(24)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.206 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -4.30004	SlogP: 3.1107	Reactive groups: 0

Topological Properties
Globularity: 0.134476	Sterimol/B1: 2.472	Sterimol/B2: 5.36959	Sterimol/B3: 6.21471
Sterimol/B4: 7.07434	Sterimol/L: 14.9515

Surface and Volume Properties
Accessible surface: 639.519	Positive charged surface: 411.135	Negative charged surface: 228.384	Volume: 350.25
Hydrophobic surface: 549.587	Hydrophilic surface: 89.932

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.