MMsINC Database Search


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MMsINC code: MMs00287006

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCNC(=O)c1cc(N)ccc1)c1cc(N)ccc1

InChI:

InChI=1/C16H18N4O2/c17-13-5-1-3-11(9-13)15(21)19-7-8-20-16(22)12-4-2-6-14(18)10-12/h1-6,9-10H,7-8,17-18H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1381 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.91324	SlogP: 1.0108	Reactive groups: 0

Topological Properties
Globularity: 0.00287652	Sterimol/B1: 2.3742	Sterimol/B2: 2.3759	Sterimol/B3: 2.55898
Sterimol/B4: 6.21301	Sterimol/L: 20.0578

Surface and Volume Properties
Accessible surface: 568.944	Positive charged surface: 354.996	Negative charged surface: 213.949	Volume: 289.75
Hydrophobic surface: 366.216	Hydrophilic surface: 202.728

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