MMsINC Database Search


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MMsINC code: MMs02359638

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)N)N

InChI:

InChI=1/C10H14N4O2/c11-9(15)13-5-7-1-2-8(4-3-7)6-14-10(12)16/h1-4H,5-6H2,(H3,11,13,15)(H3,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.2417 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.57156	SlogP: 0.556	Reactive groups: 0

Topological Properties
Globularity: 0.0622101	Sterimol/B1: 2.42345	Sterimol/B2: 2.89274	Sterimol/B3: 3.40483
Sterimol/B4: 4.81568	Sterimol/L: 16.2259

Surface and Volume Properties
Accessible surface: 457.617	Positive charged surface: 310.155	Negative charged surface: 147.461	Volume: 209.125
Hydrophobic surface: 186.093	Hydrophilic surface: 271.524

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.