MMsINC Database Search


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MMsINC code: MMs00789130

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C15H18N4O2/c20-15(18-5-6-19-7-9-21-10-8-19)12-1-2-13-14(11-12)17-4-3-16-13/h1-4,11H,5-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5535 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -1.01958	SlogP: 0.6918	Reactive groups: 0

Topological Properties
Globularity: 0.020441	Sterimol/B1: 3.02861	Sterimol/B2: 3.06563	Sterimol/B3: 3.1712
Sterimol/B4: 4.79132	Sterimol/L: 18.084

Surface and Volume Properties
Accessible surface: 530.188	Positive charged surface: 413.398	Negative charged surface: 116.79	Volume: 272.75
Hydrophobic surface: 430.007	Hydrophilic surface: 100.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00789131
CHEMBRIDGE-ZINC04810566