MMsINC Database Search


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MMsINC code: MMs00078028

Type: Neutral
Formula: C₁₅H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)NC1CCCCC1)C

InChI:

InChI=1/C15H23N5O2/c1-4-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)16-10-8-6-5-7-9-10/h10H,4-9H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8012 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -2.88488	SlogP: 2.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0615507	Sterimol/B1: 2.53699	Sterimol/B2: 2.54795	Sterimol/B3: 4.02289
Sterimol/B4: 8.98682	Sterimol/L: 15.2944

Surface and Volume Properties
Accessible surface: 549.382	Positive charged surface: 443.198	Negative charged surface: 106.184	Volume: 297
Hydrophobic surface: 437.236	Hydrophilic surface: 112.146

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.