MMsINC Database Search


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MMsINC code: MMs03699405

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)NC)C

InChI:

InChI=1/C15H17N5O/c1-4-20-13-10(6-5-9-17-13)15(21)19(3)11-7-8-12(16-2)18-14(11)20/h5-9H,4H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4311 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -1.89582	SlogP: 2.2663	Reactive groups: 0

Topological Properties
Globularity: 0.289442	Sterimol/B1: 2.51737	Sterimol/B2: 4.65463	Sterimol/B3: 5.42161
Sterimol/B4: 7.16432	Sterimol/L: 13.4438

Surface and Volume Properties
Accessible surface: 503.468	Positive charged surface: 380.436	Negative charged surface: 123.032	Volume: 273.625
Hydrophobic surface: 389.322	Hydrophilic surface: 114.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.