MMsINC Database Search


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MMsINC code: MMs02669924

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3C1CCCC1)C

InChI:

InChI=1/C15H21N5O2/c1-17-12-11(13(21)18(2)15(17)22)20-9-5-8-19(14(20)16-12)10-6-3-4-7-10/h10H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7584 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.52401	SlogP: 1.944	Reactive groups: 0

Topological Properties
Globularity: 0.0417245	Sterimol/B1: 2.1034	Sterimol/B2: 2.89111	Sterimol/B3: 3.14083
Sterimol/B4: 8.82806	Sterimol/L: 14.7576

Surface and Volume Properties
Accessible surface: 514.608	Positive charged surface: 426.636	Negative charged surface: 87.9721	Volume: 284
Hydrophobic surface: 418.168	Hydrophilic surface: 96.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.