MMsINC Database Search


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MMsINC code: MMs03002072

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NC(CNC(=O)c1ccncc1)C)c1ccncc1

InChI:

InChI=1/C15H16N4O2/c1-11(19-15(21)13-4-8-17-9-5-13)10-18-14(20)12-2-6-16-7-3-12/h2-9,11H,10H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7214 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.28241	SlogP: 1.0249	Reactive groups: 0

Topological Properties
Globularity: 0.0917294	Sterimol/B1: 2.38325	Sterimol/B2: 3.4282	Sterimol/B3: 3.94848
Sterimol/B4: 8.35459	Sterimol/L: 14.8732

Surface and Volume Properties
Accessible surface: 537.018	Positive charged surface: 376.195	Negative charged surface: 160.823	Volume: 273.875
Hydrophobic surface: 409.846	Hydrophilic surface: 127.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.