MMsINC Database Search


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MMsINC code: MMs03109821

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(C)c1ccccc1-c1cncnc1NCCNC(=O)C

InChI:

InChI=1/C15H18N4O2/c1-11(20)17-7-8-18-15-13(9-16-10-19-15)12-5-3-4-6-14(12)21-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5988 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -3.05215	SlogP: 1.7002	Reactive groups: 0

Topological Properties
Globularity: 0.14544	Sterimol/B1: 4.03135	Sterimol/B2: 4.25753	Sterimol/B3: 5.15724
Sterimol/B4: 7.00914	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 539.711	Positive charged surface: 398.991	Negative charged surface: 139.085	Volume: 280
Hydrophobic surface: 416.516	Hydrophilic surface: 123.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.