MMsINC Database Search


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MMsINC code: MMs02642887

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N\N=C\c1cccnc1)C(Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H18N4O/c1-12-5-7-15(8-6-12)19-13(2)16(21)20-18-11-14-4-3-9-17-10-14/h3-11,13,19H,1-2H3,(H,20,21)/b18-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.255 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.90404	SlogP: 2.34072	Reactive groups: 0

Topological Properties
Globularity: 0.0280053	Sterimol/B1: 2.30709	Sterimol/B2: 3.36358	Sterimol/B3: 4.12757
Sterimol/B4: 4.9608	Sterimol/L: 19.4272

Surface and Volume Properties
Accessible surface: 565.604	Positive charged surface: 371.579	Negative charged surface: 194.025	Volume: 286.75
Hydrophobic surface: 445.739	Hydrophilic surface: 119.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.