MMsINC Database Search


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MMsINC code: MMs02815695

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

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

InChI:

InChI=1/C11H17N5O2/c1-5-12-10-13-8-7(14(10)3)9(17)15(4)11(18)16(8)6-2/h5-6H2,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.064 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.74095	SlogP: 1.243	Reactive groups: 0

Topological Properties
Globularity: 0.0452594	Sterimol/B1: 2.54801	Sterimol/B2: 2.95842	Sterimol/B3: 5.24505
Sterimol/B4: 5.42598	Sterimol/L: 13.5368

Surface and Volume Properties
Accessible surface: 480.518	Positive charged surface: 384.68	Negative charged surface: 95.838	Volume: 237.875
Hydrophobic surface: 328.224	Hydrophilic surface: 152.294

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.