MMsINC Database Search


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MMsINC code: MMs00708389

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O(CCNc1ncnc2n(ncc12)-c1cc(ccc1)C)C

InChI:

InChI=1/C15H17N5O/c1-11-4-3-5-12(8-11)20-15-13(9-19-20)14(17-10-18-15)16-6-7-21-2/h3-5,8-10H,6-7H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1028 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.77711	SlogP: 2.18222	Reactive groups: 0

Topological Properties
Globularity: 0.0196847	Sterimol/B1: 2.41893	Sterimol/B2: 2.56656	Sterimol/B3: 3.36908
Sterimol/B4: 7.05131	Sterimol/L: 17.6003

Surface and Volume Properties
Accessible surface: 549.52	Positive charged surface: 411.717	Negative charged surface: 132.267	Volume: 276.625
Hydrophobic surface: 458.404	Hydrophilic surface: 91.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.